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TiMnFe

Alexandria ALEX

Alex-ID: agm005691097 · Space group: Imma (#74)

Basic Information

Formula
TiMnFe
Alex-ID
agm005691097
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
76.39
ų
Cell a
4.7760
Å
Cell b
4.7760
Å
Cell c
4.7760
Å
α angle
89.07
°
β angle
120.17
°
γ angle
120.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiMnFe
Ti
2.00 · 33.3%
Mn
2.00 · 33.3%
Fe
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0157
eV/atom
Formation energy
-0.2642
eV/atom
Corrected total energy
-52.6394
eV
Raw total energy
-52.6394
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
5.5327
Total magnetisation
4.0640
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

TiMn2 TiFe2

Computed at

2023-06-18 13:07:21.857628

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005691097).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005691097
data_agm005691097
_cell_length_a     4.77596
_cell_length_b     4.77596
_cell_length_c     4.77596
_cell_angle_alpha  89.06664
_cell_angle_beta   120.16753
_cell_angle_gamma  120.91457
_cell_volume       76.38596
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ti1 Ti 0.25000 0.12395 0.87395 1.00000
  Ti2 Ti 0.75000 0.87605 0.12605 1.00000
  Mn1 Mn 0.00000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.00000 1.00000
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